(2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride

C101H116ClN9O32 — CID 123584125

IUPAC(2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)N1C(=O)CNC(=O)OCc1ccccc1.Cl.NCC(=O)N1C(=O)CC[C@H]1C(=O)C[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(CC[C@H](CC(=O)[C@@H]1CCC(=O)N1C(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(NCC(=O)N1C(=O)CC[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C35H36N2O9.C19H24N2O6.C19H21NO4.C15H16N2O6.C13H18N2O7.ClH/c38-30(29-17-18-31(39)37(29)32(40)21-36-35(43)46-24-27-14-8-3-9-15-27)20-28(34(42)45-23-26-12-6-2-7-13-26)16-19-33(41)44-22-25-10-4-1-5-11-25;1-19(2,3)27-17(24)14-9-10-15(22)21(14)16(23)11-20-18(25)26-12-13-7-5-4-6-8-13;20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15;18-12-7-6-11(14(20)21)17(12)13(19)8-16-15(22)23-9-10-4-2-1-3-5-10;14-6-11(18)15-8(2-3-10(15)17)9(16)5-7(13(21)22)1-4-12(19)20;/h1-15,28-29H,16-24H2,(H,36,43);4-8,14H,9-12H2,1-3H3,(H,20,25);1-10,17H,11-14,20H2;1-5,11H,6-9H2,(H,16,22)(H,20,21);7-8H,1-6,14H2,(H,19,20)(H,21,22);1H/t28-,29+;14-;17-;11-;7-,8+;/m10001./s1
InChIKeyJAIZQCBIURRVIU-DLLKLVAHSA-N
MW2003.52 g/mol
LogP8.55
Rot. Bonds41

About (2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 123584125) has the molecular formula C101H116ClN9O32 and a molecular weight of 2003.52 g/mol. Its IUPAC name is (2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID123584125
Molecular FormulaC101H116ClN9O32
Molecular Weight2003.52 g/mol
Exact Mass2001.74
IUPAC Name(2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)N1C(=O)CNC(=O)OCc1ccccc1.Cl.NCC(=O)N1C(=O)CC[C@H]1C(=O)C[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(CC[C@H](CC(=O)[C@@H]1CCC(=O)N1C(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(NCC(=O)N1C(=O)CC[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C35H36N2O9.C19H24N2O6.C19H21NO4.C15H16N2O6.C13H18N2O7.ClH/c38-30(29-17-18-31(39)37(29)32(40)21-36-35(43)46-24-27-14-8-3-9-15-27)20-28(34(42)45-23-26-12-6-2-7-13-26)16-19-33(41)44-22-25-10-4-1-5-11-25;1-19(2,3)27-17(24)14-9-10-15(22)21(14)16(23)11-20-18(25)26-12-13-7-5-4-6-8-13;20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15;18-12-7-6-11(14(20)21)17(12)13(19)8-16-15(22)23-9-10-4-2-1-3-5-10;14-6-11(18)15-8(2-3-10(15)17)9(16)5-7(13(21)22)1-4-12(19)20;/h1-15,28-29H,16-24H2,(H,36,43);4-8,14H,9-12H2,1-3H3,(H,20,25);1-10,17H,11-14,20H2;1-5,11H,6-9H2,(H,16,22)(H,20,21);7-8H,1-6,14H2,(H,19,20)(H,21,22);1H/t28-,29+;14-;17-;11-;7-,8+;/m10001./s1
InChIKeyJAIZQCBIURRVIU-DLLKLVAHSA-N
XLogP8.55
TPSA594.09 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds41
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002003.52
LogP ≤ 58.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 123584125) is (2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)[C@@H]1CCC(=O)N1C(=O)CNC(=O)OCc1ccccc1.Cl.NCC(=O)N1C(=O)CC[C@H]1C(=O)C[C@@H](CCC(=O)O)C(=O)O.N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.O=C(CC[C@H](CC(=O)[C@@H]1CCC(=O)N1C(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.O=C(NCC(=O)N1C(=O)CC[C@H]1C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is JAIZQCBIURRVIU-DLLKLVAHSA-N. The full InChI is InChI=1S/C35H36N2O9.C19H24N2O6.C19H21NO4.C15H16N2O6.C13H18N2O7.ClH/c38-30(29-17-18-31(39)37(29)32(40)21-36-35(43)46-24-27-14-8-3-9-15-27)20-28(34(42)45-23-26-12-6-2-7-13-26)16-19-33(41)44-22-25-10-4-1-5-11-25;1-19(2,3)27-17(24)14-9-10-15(22)21(14)16(23)11-20-18(25)26-12-13-7-5-4-6-8-13;20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15;18-12-7-6-11(14(20)21)17(12)13(19)8-16-15(22)23-9-10-4-2-1-3-5-10;14-6-11(18)15-8(2-3-10(15)17)9(16)5-7(13(21)22)1-4-12(19)20;/h1-15,28-29H,16-24H2,(H,36,43);4-8,14H,9-12H2,1-3H3,(H,20,25);1-10,17H,11-14,20H2;1-5,11H,6-9H2,(H,16,22)(H,20,21);7-8H,1-6,14H2,(H,19,20)(H,21,22);1H/t28-,29+;14-;17-;11-;7-,8+;/m10001./s1.
What are the key properties of (2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 2003.52 g/mol, XLogP of 8.55, 41 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(2S)-1-(2-aminoacetyl)-5-oxopyrrolidin-2-yl]-2-oxoethyl]pentanedioic acid;tert-butyl (2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate;dibenzyl (2S)-2-aminopentanedioate;dibenzyl (2R)-2-[2-oxo-2-[(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]pentanedioate;(2S)-5-oxo-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 123584125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).